1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one

C29H36N4O2 — CID 155010954

IUPAC1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ccc(-c3cc4ncccc4cc3NCCN3CCCC3)cc2)CC1
InChIInChI=1S/C29H36N4O2/c1-2-29(34)33-17-11-25(12-18-33)35-24-9-7-22(8-10-24)26-21-27-23(6-5-13-30-27)20-28(26)31-14-19-32-15-3-4-16-32/h5-10,13,20-21,25,31H,2-4,11-12,14-19H2,1H3
InChIKeyPGEJWWUNTTZXLN-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.19
Rot. Bonds8

About 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one

1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 155010954) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one
PubChem CID155010954
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Oc2ccc(-c3cc4ncccc4cc3NCCN3CCCC3)cc2)CC1
InChIInChI=1S/C29H36N4O2/c1-2-29(34)33-17-11-25(12-18-33)35-24-9-7-22(8-10-24)26-21-27-23(6-5-13-30-27)20-28(26)31-14-19-32-15-3-4-16-32/h5-10,13,20-21,25,31H,2-4,11-12,14-19H2,1H3
InChIKeyPGEJWWUNTTZXLN-UHFFFAOYSA-N
XLogP5.19
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one (CID 155010954) is 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one is CCC(=O)N1CCC(Oc2ccc(-c3cc4ncccc4cc3NCCN3CCCC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is PGEJWWUNTTZXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-2-29(34)33-17-11-25(12-18-33)35-24-9-7-22(8-10-24)26-21-27-23(6-5-13-30-27)20-28(26)31-14-19-32-15-3-4-16-32/h5-10,13,20-21,25,31H,2-4,11-12,14-19H2,1H3.
What are the key properties of 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one?
1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 472.63 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-(2-pyrrolidin-1-ylethylamino)quinolin-7-yl]phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155010954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).